N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide

C20H19FN4O2S — CID 3222154

IUPACN-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCc1cccc(C)c1N(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1
InChIInChI=1S/C20H19FN4O2S/c1-13-4-3-5-14(2)19(13)25(20(27)17-12-28-24-23-17)11-18(26)22-10-15-6-8-16(21)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,22,26)
InChIKeyWIBFHJQKEAFJIB-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.26
Rot. Bonds6

About N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide

N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 3222154) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID3222154
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC NameN-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCc1cccc(C)c1N(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1
InChIInChI=1S/C20H19FN4O2S/c1-13-4-3-5-14(2)19(13)25(20(27)17-12-28-24-23-17)11-18(26)22-10-15-6-8-16(21)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,22,26)
InChIKeyWIBFHJQKEAFJIB-UHFFFAOYSA-N
XLogP3.26
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010077
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]butylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010078
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010074
N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010075
N-[4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 3010076
[1,2,3]Thiadiazole-4-carboxylic acid [tert-butylcarbamoyl-(4-dimethylamino-phenyl)-methyl]-cyclopropyl-amide
CID 648193
N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452284
2-[N-(4-Ethylphenyl)-1-1,2,3-thiadiazol-4-ylformamido]-N-[(4-fluorophenyl)methyl]acetamide
CID 1452372
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452399
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
N-Cyclopentyl-2-[N-(2-methylphenyl)-1-1,2,3-thiadiazol-4-ylformamido]acetamide
CID 3219191
N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(2-phenylphenyl)thiadiazole-4-carboxamide
CID 3222136

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide (CID 3222154) is N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide is Cc1cccc(C)c1N(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is WIBFHJQKEAFJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-13-4-3-5-14(2)19(13)25(20(27)17-12-28-24-23-17)11-18(26)22-10-15-6-8-16(21)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide?
N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).